Rational design and preparation for novel denitrogenation adsorbents by computational simulation and improved atom transfer radical polymerization

Abstract

Novel denitrogenation adsorbents with favourable specific adsorption effect were designed by computational simulation and prepared rationally by combining the modified surface imprinting technique with improved atom transfer radical polymerization. The simulated results show that interaction energies are simultaneously affected by both the type of monomer and the ratio between indole and monomers. Adding more monomers wrongly will affect the interaction energy between template and monomer. The structural properties of the adsorbents are discussed by using various characterization measures such as nitrogen sorption measurements, infrared spectrophotometry, scanning electron microscopy and thermogravimetric analysis. A series of static adsorption tests such as kinetic, isotherm, thermodynamic and selectivity were used to analyse the adsorption performance. The test results show that the novel adsorbents conformed to the Elovich kinetic equation and followed the Langmuir isothermal model. Meanwhile, they display higher selectivity towards indole than towards other analogues. The novel adsorbents have a potential application value in the denitrogenation field.